ACCESSION: MSBNK-RIKEN-PR306654
RECORD_TITLE: Dihydrohesperetin-7-O-neohesperidoside; LC-ESI-QTOF; MS2
DATE: 2019.03.28
AUTHORS: Tetsuya Mori, Center for Sustainable Resource Science, RIKEN
LICENSE: CC BY-NC-SA
PUBLICATION: Tsugawa H., Nakabayashi R., Mori T., Yamada Y., Takahashi M., Rai A., Sugiyama R., Yamamoto H., Nakaya T., Yamazaki M., Kooke R., Bac-Molenaar JA., Oztolan-Erol N., Keurentjes JJB., Arita M., Saito K. (2019) "A cheminformatics approach to characterize metabolomes in stable-isotope-labeled organisms" Nature Methods 16(4):295-298. [doi:10.1038/s41592-019-0358-2]
COMMENT: registered in RIKEN PlaSMA

CH$NAME: Dihydrohesperetin-7-O-neohesperidoside
CH$COMPOUND_CLASS: Flavonoid O-glycosides
CH$FORMULA: C₂₈H₃₆O₁₅
CH$EXACT_MASS: 612.581
CH$SMILES: COC1=C(O)C=C(CCC(=O)C2=C(O)C=C(OC3OC(CO)C(O)C(O)C3OC3OC(C)C(O)C(O)C3O)C=C2O)C=C1
CH$IUPAC: InChI=1S/C28H36O15/c1-11-21(34)23(36)25(38)27(40-11)43-26-24(37)22(35)19(10-29)42-28(26)41-13-8-16(32)20(17(33)9-13)14(30)5-3-12-4-6-18(39-2)15(31)7-12/h4,6-9,11,19,21-29,31-38H,3,5,10H2,1-2H3
CH$LINK: INCHIKEY ITVGXXMINPYUHD-UHFFFAOYSA-N

AC$INSTRUMENT: LC, Waters Acquity UPLC System; MS, Waters Xevo G2 Q-Tof
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 6V
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 800/h
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 450 C
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE -2.75 kV
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity bridged ethyl hybrid C18 (1.7 um, 2.1 mm * 100 mm, Waters)
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT A/B = (99.5%/0.5% at 0 min, 99.5%/0.5% at 0.1 min, 20%/80% at 10 min, 0.5%/99.5% at 10.1 min, 0.5%/99.5% at 12.0 min, 99.5%/0.5% at 12.1 min, 99.5%/0.5% at 15.0 min)
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 ml/min at 0 min, 0.3 ml/min at 10 min, 0.4 ml/min at 10.1 min, 0.4 ml/min at 14.4 min, 0.3 ml/min at 14.5 min
AC$CHROMATOGRAPHY: RETENTION_TIME 5.07335
AC$CHROMATOGRAPHY: SOLVENT A water including 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile including 0.1% formic acid

MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_M/Z 611.19814404783

PK$SPLASH: splash10-0gdi-0930000000-40a5a443cb1b98f878a6
PK$NUM_PEAK: 129
PK$PEAK: m/z int. rel.int.
  59.0115 8.0 8
  83.01251 10.0 10
  83.01803 6.0 6
  96.01619 12.0 12
  107.01073 11.0 11
  107.04713 5.0 5
  109.02921 7.0 7
  113.01949 8.0 8
  119.0516 7.0 7
  121.02664 14.0 14
  123.04443 33.0 33
  124.00583 5.0 5
  124.01495 57.0 57
  124.03744 6.0 6
  125.02219 930.0 929
  126.02599 74.0 74
  127.02656 15.0 15
  134.0347 28.0 28
  135.01514 5.0 5
  135.04175 35.0 35
  137.02461 14.0 14
  138.02818 6.0 6
  145.02249 11.0 11
  149.01974 28.0 28
  149.0273 15.0 15
  149.05675 12.0 12
  149.06517 21.0 21
  150.01778 8.0 8
  150.06499 6.0 6
  150.81218 10.0 10
  151.00264 219.0 219
  151.03442 6.0 6
  152.01024 234.0 234
  153.00723 8.0 8
  153.01607 41.0 41
  153.99146 6.0 6
  154.01566 6.0 6
  159.04164 7.0 7
  160.04684 7.0 7
  161.02588 7.0 7
  162.03375 9.0 9
  165.01604 43.0 43
  166.02565 1000.0 999
  167.02 25.0 25
  167.02994 116.0 116
  167.0433 14.0 14
  168.03343 18.0 18
  168.04245 33.0 33
  172.08885 71.0 71
  172.10078 5.0 5
  173.05791 24.0 24
  173.09251 17.0 17
  175.03784 9.0 9
  175.06802 22.0 22
  176.00885 6.0 6
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  179.03291 63.0 63
  180.03783 7.0 7
  181.04839 5.0 5
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  286.00073 6.0 6
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  288.06229 137.0 137
  289.0658 32.0 32
  301.06461 6.0 6
  303.07913 90.0 90
  303.08963 163.0 163
  304.09464 30.0 30
  305.09601 8.0 8
  312.0574 5.0 5
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  315.06003 6.0 6
  321.07352 8.0 8
  345.09631 6.0 6
  493.08502 7.0 7
//